NP-MRD: Showing NP-Card for Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha- (NP0005436)

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Record Information

Version

2.0

Created at

2020-12-09 02:40:33 UTC

Updated at

2021-07-15 16:51:59 UTC

NP-MRD ID

NP0005436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-

Provided By

NPAtlas

Description

Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha- is found in Ruegeria sp. Based on a literature review very few articles have been published on CHEMBL456086.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

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  Mrv1652306242118193D          

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    0.2652   -3.2332    1.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0103   -3.7271    0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9941   -2.4686   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.7143   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.3020   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.1712    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    1.6993   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.4671    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.7114   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.0271    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.3863   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.4493    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.5098   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.7441   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    3.5852   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    4.8596    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    4.6835    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    3.5215    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.8123    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.3222   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    0.3174    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.2631    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.6288   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.0682   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6885   -0.7356   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -3.2024   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -2.2998    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -1.1760    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -2.9043    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -4.0653    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -4.4136   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -4.1466    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31  6  1  0  0  0  0
 14 10  1  0  0  0  0
 30 26  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  6  0  0  0
  7 39  1  0  0  0  0
 10 40  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 17 47  1  6  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  6  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O8/c25-15(26)7-5-11-19(31)23-9-1-3-13(23)17(29)21-12(6-8-16(27)28)20(32)24-10-2-4-14(24)18(30)22-11/h11-14H,1-10H2,(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
BOVBRDXZRVJXLF-XUXIUFHCSA-N

> <FORMULA>
C20H28N4O8

> <MOLECULAR_WEIGHT>
452.464

> <EXACT_MASS>
452.190713878

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55884261377878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6S,12S,15S)-12-(2-carboxyethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadecan-3-yl]propanoic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-2.3070462439999995

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.410376630662713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8083167612924735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1524050592003943

> <JCHEM_POLAR_SURFACE_AREA>
173.42

> <JCHEM_REFRACTIVITY>
106.14859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,12S,15S)-12-(2-carboxyethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadecan-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.5743   -0.1192   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    0.9991   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    2.1884   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.0193   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.3631   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.3122   -0.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9804    0.1769    0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    1.4171    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.1939    1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.9504   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4567    3.4161   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    4.1294    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.0820    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.9198    0.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.9422    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.4424    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.4172   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9544   -0.4003    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.9136   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -1.7042   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.6779    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572   -1.3791   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.3495   -1.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.1550   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.9307   -2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -2.1988   -0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6031   -2.0619    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -3.2332    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -3.7271    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.4686   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.7143   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.3020   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.1712    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    1.6993   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.4671    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.7114   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.0271    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.3863   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.4493    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.5098   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.7441   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    3.5852   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    4.8596    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    4.6835    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    3.5215    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.8123    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.3222   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    0.3174    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.2631    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.6288   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.0682   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6885   -0.7356   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -3.2024   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -2.2998    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -1.1760    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -2.9043    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -4.0653    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -4.4136   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -4.1466    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  6  1  0
 14 10  1  0
 30 26  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
 10 40  1  6
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  6
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       6.574  -0.119  -0.465  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.981   0.999  -0.343  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.656   2.188  -0.118  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.504   1.019  -0.448  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.951  -0.363  -0.724  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.404  -0.312  -0.814  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.980   0.177   0.474  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.364   1.417   0.744  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.780   2.194   1.660  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.166   1.950  -0.005  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.457   3.416  -0.250  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.148   4.129   0.902  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.815   3.082   1.736  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.997   1.920   0.868  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.009   0.942   0.824  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.362   0.442   1.964  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.721   0.417  -0.346  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.954  -0.400   0.087  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.688  -0.914  -1.128  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.880  -1.704  -0.721  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.805  -2.678   0.066  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.157  -1.379  -1.212  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.006  -0.350  -1.302  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.884  -1.155  -1.256  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.045  -0.931  -2.223  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.434  -2.199  -0.373  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.603  -2.062   1.093  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.265  -3.233   1.595  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.010  -3.727   0.345  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.994  -2.469  -0.434  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.994  -1.714  -1.062  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.670  -2.302  -1.990  0.00  0.00           O+0
HETATM   33  H   UNK     0       7.531   2.171   0.404  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.231   1.699  -1.306  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.085   1.467   0.469  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.370  -0.711  -1.682  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.296  -1.027   0.068  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.218   0.386  -1.633  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.148  -0.449   1.294  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.030   1.510  -0.982  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.079   3.744  -1.237  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.557   3.585  -0.285  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.895   4.860   0.476  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.579   4.684   1.518  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.753   3.522   2.113  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.236   2.812   2.646  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.228   1.322  -0.834  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.625   0.317   0.606  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.676  -1.263   0.717  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.049  -1.629  -1.713  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.007  -0.068  -1.755  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.689  -0.736  -0.603  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.471  -0.271  -2.295  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.903  -3.202  -0.642  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.645  -2.300   1.391  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.192  -1.176   1.566  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.037  -2.904   2.295  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.358  -4.065   1.939  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.345  -4.414  -0.214  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.975  -4.147   0.534  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   33                                                       
CONECT    4    2    5   34   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   31   38                                             
CONECT    7    6    8   39                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   10                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23   47                                             
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   50   51                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   52                                                       
CONECT   23   17   24   53                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30   54                                             
CONECT   27   26   28   55   56                                             
CONECT   28   27   29   57   58                                             
CONECT   29   28   30   59   60                                             
CONECT   30   29   31   26                                                  
CONECT   31   30   32    6                                                  
CONECT   32   31                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    6.5743   -0.1192   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    0.9991   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    2.1884   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.0193   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.3631   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.3122   -0.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9804    0.1769    0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    1.4171    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.1939    1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.9504   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4567    3.4161   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    4.1294    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.0820    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.9198    0.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.9422    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.4424    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.4172   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9544   -0.4003    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.9136   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -1.7042   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.6779    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572   -1.3791   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.3495   -1.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.1550   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.9307   -2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -2.1988   -0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6031   -2.0619    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -3.2332    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -3.7271    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.4686   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.7143   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.3020   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.1712    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    1.6993   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.4671    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.7114   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.0271    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.3863   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.4493    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.5098   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.7441   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    3.5852   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    4.8596    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    4.6835    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    3.5215    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.8123    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.3222   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    0.3174    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.2631    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.6288   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.0682   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6885   -0.7356   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.2713   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -3.2024   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -2.2998    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -1.1760    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -2.9043    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -4.0653    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -4.4136   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -4.1466    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  6  1  0
 14 10  1  0
 30 26  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
 10 40  1  6
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  6
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6S,12S,15S)-12-(2-Carboxyethyl)-5,14-dihydroxy-2,11-dioxo-1,4,10,13-tetraazatricyclo[13.3.0.0,]octadeca-4,13-dien-3-yl]propanoate	Generator

Chemical Formula

C₂₀H₂₈N₄O₈

Average Mass

452.4640 Da

Monoisotopic Mass

452.19071 Da

IUPAC Name

3-[(3S,6S,12S,15S)-12-(2-carboxyethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadecan-3-yl]propanoic acid

Traditional Name

3-[(3S,6S,12S,15S)-12-(2-carboxyethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadecan-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C20H28N4O8/c25-15(26)7-5-11-19(31)23-9-1-3-13(23)17(29)21-12(6-8-16(27)28)20(32)24-10-2-4-14(24)18(30)22-11/h11-14H,1-10H2,(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t11-,12-,13-,14-/m0/s1

InChI Key

BOVBRDXZRVJXLF-XUXIUFHCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ruegeria sp.	NPAtlas	15270577

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.15 m³·mol⁻¹	ChemAxon
Polarizability	44.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003855

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24689064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha- (NP0005436)

MOL for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

3D MOL for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

3D SDF for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

3D-SDF for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

PDB for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

3D PDB for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

SMILES for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

INCHI for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

Structure for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)

3D Structure for NP0005436 (Cyclo(L-alpha-Glutamyl-L-prolyl-L-alpha-)